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complexes
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D-MPNN
Coordination Complexes
7058 complexes in database
7058
Total
4834
Ru
1295
Ir
339
Rh
337
Os
253
Re
Metal
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Ir
Os
Re
Rh
Ru
Ox. State
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Donor atoms
Has 3D struct
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#5658
Ir(3)
donors: {"N": 3}
C(=N\N=c1/[n-]c2ccccc2s1)\c1c2ccccc2cc2ccccc12.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5657
Ir(3)
donors: {"O": 1, "N": 2}
CC(=O)[O-].Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(/N=C/c2ccccc2[N-]c2ccc(C)cc2)cc1
4 meas.
MOL
3D
#5656
Ir(3)
donors: {"O": 1, "N": 2}
CC(=O)[O-].CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.Cc1c(C)c(C)[c-](-c2ccccc2)c1C
4 meas.
MOL
3D
#5655
Ir(3)
donors: {"O": 1, "N": 2}
CC(=O)[O-].Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(/N=C/c2ccccc2[NH-])cc1
4 meas.
MOL
3D
#5654
Ir(3)
donors: {"O": 1, "N": 2}
CC(=O)[O-].CC(C)c1cccc(C(C)C)c1/N=C/c1ccccc1[NH-].Cc1c(C)c(C)[c-](C)c1C
4 meas.
MOL
3D
#5653
Ir(3)
donors: {"O": 1, "N": 2}
CC(=O)[O-].Cc1c(C)c(C)[c-](C)c1C.Cc1cc(C)c(/N=C/c2ccccc2[NH-])c(C)c1
4 meas.
MOL
3D
#5652
Ir(3)
donors: {"O": 1, "N": 2}
CC(=O)[O-].CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.Cc1c(C)c(C)[c-](C)c1C
4 meas.
MOL
3D
#5651
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(/N=C/c2ccccc2[N-]c2ccc(C)cc2)cc1.[Cl-]
4 meas.
MOL
3D
#5650
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(/N=C/c2ccccc2[NH-])cc1.[Cl-]
4 meas.
MOL
3D
#5649
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.Cc1ccc(N=C2c3cccc4cccc(c34)C2(C)Nc2ccc(C)cc2)cc1.[Cl-]
4 meas.
MOL
3D
#5648
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccccc2)c1C.Cc1ccc(N=C2c3cccc4cccc(c34)C2(CC(C)C)Nc2ccc(C)cc2)cc1.[Cl-]
4 meas.
MOL
3D
#5647
Ir(3)
donors: {"N": 2}
CCC1(Nc2ccc(C)cc2)C(=Nc2ccc(C)cc2)c2cccc3cccc1c23.Cc1c(C)c(C)[c-](-c2ccccc2)c1C.[Cl-]
4 meas.
MOL
3D
#5646
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccccc2)c1C.Cc1ccc(N=C2c3cccc4cccc(c34)C2(C)Nc2ccc(C)cc2)cc1.[Cl-]
4 meas.
MOL
3D
#5645
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(N=C2c3cccc4cccc(c34)C2(CC(C)C)Nc2ccc(C)cc2)cc1.[Cl-]
4 meas.
MOL
3D
#5644
Ir(3)
donors: {"N": 2}
CCC1(Nc2ccc(C)cc2)C(=Nc2ccc(C)cc2)c2cccc3cccc1c23.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5643
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(N=C2c3cccc4cccc(c34)C2(C)Nc2ccc(C)cc2)cc1.[Cl-]
4 meas.
MOL
3D
#5642
Ir(3)
donors: {"N": 2}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C
5 meas.
MOL
3D
#5641
Ir(3)
donors: {"N": 2}
CC(C)c1cccc(C(C)C)c1/N=C/c1ccccc1[NH-].Cc1c(C)c(C)[c-](C)c1C
5 meas.
MOL
3D
#5640
Ir(3)
donors: {"N": 2}
COc1ccc(/N=C/c2ccccc2[NH-])cc1.Cc1c(C)c(C)[c-](C)c1C
5 meas.
MOL
3D
#5639
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(/N=C/c2ccccc2[NH-])cc1
5 meas.
MOL
3D
#5638
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1cc(C)c(/N=C/c2ccccc2[NH-])c(C)c1
10 meas.
MOL
3D
#5637
Ir(3)
donors: {"N": 2}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.Cc1c(C)c(C)[c-](C)c1C
10 meas.
MOL
3D
#5636
Ir(3)
donors: {"O": 1, "N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].[O-]/C(=N\N=C\c1ccc2c(c1)Cc1ccccc1-2)c1ccc(O)cc1
1 meas.
MOL
3D
#5635
Ir(3)
donors: {"O": 1, "N": 2}
COc1cccc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)c1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5634
Ir(3)
donors: {"O": 1, "N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].[O-]/C(=N\N=C\c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1
1 meas.
MOL
3D
#5633
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc(C(=NN=C2c3cccnc3-c3ncccc32)c2ccccc2)cc1
1 meas.
MOL
3D
#5632
Ir(3)
donors: {"O": 1, "N": 1, "P": 1}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1.Cc1ccccc1-c1c(C)c(C)c(C)[c-]1C.[Cl-]
3 meas.
MOL
3D
#5631
Ir(3)
donors: {"O": 1, "N": 1, "P": 1, "F": 4}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1.Cc1c(C)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[c-](C)c1C.[Cl-...
3 meas.
MOL
3D
#5630
Ir(3)
donors: {"O": 1, "N": 1, "P": 1}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1.Cc1c(C)c(C2CCCCC2)[c-](C)c1C.[Cl-]
3 meas.
MOL
3D
#5629
Ir(3)
donors: {"O": 1, "N": 1, "P": 1}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
3 meas.
MOL
3D
#5628
Ir(3)
donors: {"N": 2}
COC(=O)c1ccnc(-c2cc(C(=O)OC)ccn2)c1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
5 meas.
MOL
3D
#5627
Ir(3)
donors: {"N": 4}
C=C(CC)C(=O)c1ccc(OCC(=O)OCCOC(=O)c2ccnc(-c3cc(C(=O)OCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccn3)c2)c(Cl)c1Cl.Cc1c(...
5 meas.
MOL
3D
#5626
Ir(3)
donors: {"N": 2}
C=C(CC)C(=O)c1ccc(OCC(=O)OCCOC(=O)c2ccnc(-c3cc(C(=O)OCCOC(=O)C(C)c4ccc(-c5ccccc5)c(F)c4)ccn3)c2)c(Cl)c1Cl.Cc1c(C)c(C)[c-...
5 meas.
MOL
3D
#5625
Ir(3)
donors: {"N": 5}
COc1ccc(/C=C/C2=[N+]3C(=C(c4ccccc4)c4c(C)c(C#Cc5ccc(-c6ccccn6)nc5)c(/C=C/c5ccc(OC)cc5)n4[B-]3(F)F)C(C)=C2)cc1.[c-]1ccccc...
2 meas.
MOL
3D
#5624
Ir(3)
donors: {"N": 5}
COc1ccc(/C=C/C2=[N+]3C(=C(c4ccccc4)c4c(C)c(C#Cc5ccc(-c6ccccn6)nc5)c(C)n4[B-]3(F)F)C(C)=C2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1...
2 meas.
MOL
3D
#5623
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1n(-c2ccccn2)cc2cccc[n+]12
5 meas.
MOL
3D
#5622
Ir(3)
donors: {"N": 6}
[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.c1ccc(N(c2ccccn2)c2c3ccccc3nc3ccccc23)nc1
2 meas.
MOL
3D
#5621
Ir(3)
donors: {"N": 5}
[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.c1ccc(N(c2ccccn2)c2c3ccccc3cc3ccccc23)nc1
2 meas.
MOL
3D
#5620
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccn2)c2c3ccccc3nc3ccccc23)nc1
2 meas.
MOL
3D
#5619
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccccn2)c2c3ccccc3cc3ccccc23)nc1
2 meas.
MOL
3D
#5618
Ir(3)
donors: {"N": 4}
C[N+](C)(C)CCOc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
1 meas.
MOL
3D
#5617
Ir(3)
donors: {"N": 4}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(CCl)Oc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1
1 meas.
MOL
3D
#5616
Ir(3)
donors: {"N": 4}
Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(C)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
1 meas.
MOL
3D
#5615
Ir(3)
donors: {"N": 6}
Clc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1Cl.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
6 meas.
MOL
3D
#5614
Ir(3)
donors: {"N": 6}
Clc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1Cl.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
6 meas.
MOL
3D
#5613
Ir(3)
donors: {"N": 6}
Clc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1Cl.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#5612
Ir(3)
donors: {"N": 7}
CCCCCCOc1cc(C)nc(-c2ccccn2)n1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccc2ccccc2n1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccc2ccc...
1 meas.
MOL
3D
#5611
Ir(3)
donors: {"N": 7}
Cc1cc(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc(-c2ccccn2)n1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccc2ccccc2n1.[c-]1cc(N(...
1 meas.
MOL
3D
#5610
Ir(3)
donors: {"N": 5}
[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.c1ccc2nc(-c3nccc4c3[nH]c3ccccc34)ccc2c1
5 meas.
MOL
3D
#5609
Ir(3)
donors: {"N": 5}
[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.c1ccc(-c2nccc3c2[nH]c2ccccc23)nc1
5 meas.
MOL
3D
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29/142 (7058 total)